Project ID: plumID:20.025
Name: The role of water in host-guest interaction
Archive: https://github.com/gilgalad33/Deep-LDA_LigandBinding_SAMPL5/archive/master.zip (browse)
Keywords: ligand binding, water, opes, SAMPL5
PLUMED version: 2.5-dev
Contributor: Valerio Rizzi
Submitted on: 14 Sep 2020
Last revised: 15 Jan 2021
Publication: V. Rizzi, L. Bonati, N. Ansari, M. Parrinello, The role of water in host-guest interaction, Nature Communications 12 (2021)
PLUMED input files
Last tested: 12 May 2021, 09:56:40
Project description and instructions
This egg contains the input files for replicating ligand binding simulations from the SAMPL5 challenge with a Deep-LDA CV. The CV focuses on accelerating the water throughout the binding/unbinding events. For more information about Deep-LDA, we refer to plumID:20.004. The CVs were trained with Pytorch version 1.4 and the simulations were run with Gromacs 2019.4.
[v1] 14 Sep 2020: original submission
[v2] 15 Jan 2021: updated doi
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